1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine

C9H12ClNO — CID 106692476

IUPAC1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(Cl)o1
InChIInChI=1S/C9H12ClNO/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-4,7H,1,5,11H2,2H3
InChIKeyHNGQCKHRIXKVPD-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.90
Rot. Bonds3

About 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine

1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine (PubChem CID 106692476) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine
PubChem CID106692476
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(Cl)o1
InChIInChI=1S/C9H12ClNO/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-4,7H,1,5,11H2,2H3
InChIKeyHNGQCKHRIXKVPD-UHFFFAOYSA-N
XLogP2.90
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(5-chlorofuran-2-yl)ethanol
CID 55295388
(1S)-1-(5-chlorofuran-2-yl)propan-1-amine
CID 131197963
ethyl (3S)-3-amino-3-(5-chlorofuran-2-yl)propanoate
CID 171233148
1-(5-chlorofuran-2-yl)butan-1-amine
CID 55295199
(1S)-1-(furan-2-yl)-3-methylbut-3-en-1-amine
CID 131000468
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131436877
(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
(1S)-1-(5-chlorofuran-2-yl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313296
1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine
CID 106692484
(3S)-3-amino-3-(5-chlorofuran-2-yl)propanenitrile
CID 130956865
(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-amine
CID 130817353
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine (CID 106692476) is 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine is C=C(C)CC(N)c1ccc(Cl)o1.
What is the InChIKey of 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine?
The InChIKey is HNGQCKHRIXKVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-4,7H,1,5,11H2,2H3.
What are the key properties of 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine?
1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine has a molecular weight of 185.65 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorofuran-2-yl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 106692476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).